[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate

C18H24N6OS2 — CID 3965726

IUPAC[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate
SMILESCOc1ccc(Nc2nc(N)nc(CSC(=S)N3CCCCC3C)n2)cc1
InChIInChI=1S/C18H24N6OS2/c1-12-5-3-4-10-24(12)18(26)27-11-15-21-16(19)23-17(22-15)20-13-6-8-14(25-2)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3,(H3,19,20,21,22,23)
InChIKeyCFFWQIPPPKPUSB-UHFFFAOYSA-N
MW404.57 g/mol
LogP3.60
Rot. Bonds5

About [4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate

[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate (PubChem CID 3965726) has the molecular formula C18H24N6OS2 and a molecular weight of 404.57 g/mol. Its IUPAC name is [4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate.

Molecular Properties

Compound Name[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate
PubChem CID3965726
Molecular FormulaC18H24N6OS2
Molecular Weight404.57 g/mol
Exact Mass404.15
IUPAC Name[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate
SMILESCOc1ccc(Nc2nc(N)nc(CSC(=S)N3CCCCC3C)n2)cc1
InChIInChI=1S/C18H24N6OS2/c1-12-5-3-4-10-24(12)18(26)27-11-15-21-16(19)23-17(22-15)20-13-6-8-14(25-2)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3,(H3,19,20,21,22,23)
InChIKeyCFFWQIPPPKPUSB-UHFFFAOYSA-N
XLogP3.60
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.57
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyphenyl)-6-(piperidin-1-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 942531
N-(4-methoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 944935
N-(4-Methoxy-phenyl)-6-morpholin-4-ylmethyl-[1,3,5]triazine-2,4-diamine
CID 651619
6-{[cyclohexyl(methyl)amino]methyl}-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 1088062
{4-Amino-6-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}methyl piperidine-1-carbodithioate
CID 1332897
[4-Amino-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate
CID 1620246
{4-Amino-6-[(4-ethoxyphenyl)amino]-1,3,5-triazin-2-yl}methyl 4-phenylpiperazine-1-carbodithioate
CID 1621713
{4-Amino-6-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}methyl 4-phenylpiperazine-1-carbodithioate
CID 1857242
N-(4-amino-6-{[4-(4-methoxyphenyl)piperazino]methyl}-1,3,5-triazin-2-yl)-N-(2-methoxyphenyl)amine
CID 665928
2-N-(4-methoxyphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 666200
6-{[cyclohexyl(methyl)amino]methyl}-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 942721
6-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]-N2-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 1090230

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate?
The IUPAC name of [4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate (CID 3965726) is [4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate.
What is the SMILES notation for [4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate?
The canonical SMILES for [4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate is COc1ccc(Nc2nc(N)nc(CSC(=S)N3CCCCC3C)n2)cc1.
What is the InChIKey of [4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate?
The InChIKey is CFFWQIPPPKPUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6OS2/c1-12-5-3-4-10-24(12)18(26)27-11-15-21-16(19)23-17(22-15)20-13-6-8-14(25-2)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3,(H3,19,20,21,22,23).
What are the key properties of [4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate?
[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate has a molecular weight of 404.57 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate is sourced from PubChem (CID 3965726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).